[(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate

C38H50O8 — CID 101111735

About [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate

[(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 101111735) has the molecular formula C38H50O8 and a molecular weight of 634.81 g/mol. Its IUPAC name is [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate.

Molecular Properties

• Compound Name: [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate
• PubChem CID: 101111735
• Molecular Formula: C38H50O8
• Molecular Weight: 634.81 g/mol
• Exact Mass: 634.35
• IUPAC Name: [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate
• SMILES: C=CC(=O)OCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](CC)[C@@]5(C)CC[C@@H]43)C2)cc1OCCOC(=O)C=C
• InChI: InChI=1S/C38H50O8/c1-6-26-11-13-30-29-12-10-27-24-28(15-17-38(27,5)31(29)16-18-37(26,30)4)46-36(41)25-9-14-32(42-19-21-44-34(39)7-2)33(23-25)43-20-22-45-35(40)8-3/h7-10,14,23,26,28-31H,2-3,6,11-13,15-22,24H2,1,4-5H3/t26-,28-,29-,30-,31-,37+,38-/m0/s1
• InChIKey: GMBWSFUSPFUCLZ-QTJQUKKISA-N
• XLogP: 7.42
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.81
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

The IUPAC name of [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate (CID 101111735) is [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate.

What is the SMILES notation for [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

The canonical SMILES for [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCOc1ccc(C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](CC)[C@@]5(C)CC[C@@H]43)C2)cc1OCCOC(=O)C=C.

What is the InChIKey of [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

The InChIKey is GMBWSFUSPFUCLZ-QTJQUKKISA-N. The full InChI is InChI=1S/C38H50O8/c1-6-26-11-13-30-29-12-10-27-24-28(15-17-38(27,5)31(29)16-18-37(26,30)4)46-36(41)25-9-14-32(42-19-21-44-34(39)7-2)33(23-25)43-20-22-45-35(40)8-3/h7-10,14,23,26,28-31H,2-3,6,11-13,15-22,24H2,1,4-5H3/t26-,28-,29-,30-,31-,37+,38-/m0/s1.

What are the key properties of [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate?

[(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 634.81 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S,9S,10R,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3,4-bis(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 101111735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).